https://doi.org/10.1140/epjd/e2005-00113-x
Stuffed fullerene structures for medium-sized silicon clusters
1
Department of Physics and Astronomy, University of North Carolina at Chapel Hill, NC 27599, USA
2
Chemistry Division, Argonne National Laboratory, Argonne, IL 60439, USA
3
Department of Chemistry and Center for Materials Research & Analysis, University of Nebraska, Lincoln, NE 68588, USA
Corresponding author: a xczeng@phase2.unl.edu
Received:
6
September
2004
Published online:
13
July
2005
The structural properties of medium-sized silicon clusters (Si40, Si45 and Si50) have been studied using an unbiased global genetic algorithm search incorporated with a tight-binding model, followed by gradient-corrected density functional calculations. Stuffed fullerene cages are obtained as energetically favorite structures. The stuffing/cage ratio (m/n for Sim@Sin) can be understood by a space filling picture. The present results, along with our recent works on SiN (
) clusters [20], suggest that stuffed fullerene cages are the preferred structural growth pattern of medium-sized silicon clusters.
PACS: 36.40.Mr – Spectroscopy and geometrical structure of clusters / 61.46.+w – Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals / 61.48.+c – Fullerenes and fullerene-related materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005
